# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.524220451712608*${_u_distance}
variable latticeconst_converted equal 3.524220451712608*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52422045171261
Lattice spacing in x,y,z = 3.52422 3.52422 3.52422
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2422 35.2422 35.2422)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000454903 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43771.275426841    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.275426841/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.275426841/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.275426841/(1*1*${_u_distance})
variable      V0_metal equal 43771.275426841/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43771.275426841*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43771.275426841 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.31717
  ghost atom cutoff = 6.31717
  binsize = 3.15858, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.31717
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17684.457   -17684.457    -17835.99    -17835.99       293.15       293.15    43771.275    43771.275    3697.6531    3697.6531 
    1000   -17524.636   -17524.636   -17677.419   -17677.419    295.56804    295.56804    44549.184    44549.184    184.57171    184.57171 
Loop time of 14.7739 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.848 ns/day, 4.104 hours/ns, 67.687 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.42      | 14.42      | 14.42      |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05836    | 0.05836    | 0.05836    |   0.0 |  0.40
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.25625    | 0.25625    | 0.25625    |   0.0 |  1.73
Other   |            | 0.03945    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17524.636   -17524.636   -17677.419   -17677.419    295.56804    295.56804    44549.184    44549.184    184.57171    184.57171 
    2000   -17534.614   -17534.614   -17686.916   -17686.916    294.63945    294.63945    44506.716    44506.716    175.79699    175.79699 
Loop time of 14.7058 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.875 ns/day, 4.085 hours/ns, 68.000 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.162     | 14.162     | 14.162     |   0.0 | 96.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12861    | 0.12861    | 0.12861    |   0.0 |  0.87
Output  | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 |   0.0 |  0.00
Modify  | 0.3752     | 0.3752     | 0.3752     |   0.0 |  2.55
Other   |            | 0.0396     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343574 ave 343574 max 343574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343574
Ave neighs/atom = 85.8935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17534.614   -17534.614   -17686.916   -17686.916    294.63945    294.63945    44506.716    44506.716    175.79699    175.79699 
    3000   -17533.218   -17533.218   -17681.993   -17681.993    287.81547    287.81547    44542.461    44542.461   -469.84314   -469.84314 
Loop time of 14.5258 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.948 ns/day, 4.035 hours/ns, 68.843 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.908     | 13.908     | 13.908     |   0.0 | 95.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098859   | 0.098859   | 0.098859   |   0.0 |  0.68
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.43966    | 0.43966    | 0.43966    |   0.0 |  3.03
Other   |            | 0.07966    |            |       |  0.55

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343710 ave 343710 max 343710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343710
Ave neighs/atom = 85.9275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17533.218   -17533.218   -17681.993   -17681.993    287.81547    287.81547    44542.461    44542.461   -469.84314   -469.84314 
    4000     -17530.4     -17530.4   -17684.358   -17684.358    297.84122    297.84122    44492.374    44492.374    1599.9228    1599.9228 
Loop time of 14.5434 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.941 ns/day, 4.040 hours/ns, 68.760 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.109     | 14.109     | 14.109     |   0.0 | 97.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098568   | 0.098568   | 0.098568   |   0.0 |  0.68
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.29634    | 0.29634    | 0.29634    |   0.0 |  2.04
Other   |            | 0.03952    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343578 ave 343578 max 343578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343578
Ave neighs/atom = 85.8945
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     -17530.4     -17530.4   -17684.358   -17684.358    297.84122    297.84122    44492.374    44492.374    1599.9228    1599.9228 
    5000   -17535.989   -17535.989   -17683.055   -17683.055    284.51001    284.51001    44541.901    44541.901   -674.78796   -674.78796 
Loop time of 14.7787 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.846 ns/day, 4.105 hours/ns, 67.665 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.4       | 14.4       | 14.4       |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068836   | 0.068836   | 0.068836   |   0.0 |  0.47
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28911    | 0.28911    | 0.28911    |   0.0 |  1.96
Other   |            | 0.02045    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343654 ave 343654 max 343654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343654
Ave neighs/atom = 85.9135
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.616348875306, Press = 343.465505084184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17535.989   -17535.989   -17683.055   -17683.055    284.51001    284.51001    44541.901    44541.901   -674.78796   -674.78796 
    6000   -17529.489   -17529.489   -17682.512   -17682.512    296.03221    296.03221     44505.47     44505.47    1306.3031    1306.3031 
Loop time of 15.0516 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.740 ns/day, 4.181 hours/ns, 66.438 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.581     | 14.581     | 14.581     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039328   | 0.039328   | 0.039328   |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41176    | 0.41176    | 0.41176    |   0.0 |  2.74
Other   |            | 0.01984    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343564 ave 343564 max 343564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343564
Ave neighs/atom = 85.891
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.772439938003, Press = 13.6828728181795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17529.489   -17529.489   -17682.512   -17682.512    296.03221    296.03221     44505.47     44505.47    1306.3031    1306.3031 
    7000   -17536.005   -17536.005   -17687.272   -17687.272    292.63721    292.63721    44567.638    44567.638   -2562.3738   -2562.3738 
Loop time of 15.0873 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.727 ns/day, 4.191 hours/ns, 66.281 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.513     | 14.513     | 14.513     |   0.0 | 96.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13885    | 0.13885    | 0.13885    |   0.0 |  0.92
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.41226    | 0.41226    | 0.41226    |   0.0 |  2.73
Other   |            | 0.02349    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343612 ave 343612 max 343612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343612
Ave neighs/atom = 85.903
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.970373172273, Press = 16.8275336493013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17536.005   -17536.005   -17687.272   -17687.272    292.63721    292.63721    44567.638    44567.638   -2562.3738   -2562.3738 
    8000   -17532.365   -17532.365   -17683.638   -17683.638    292.64863    292.64863    44463.057    44463.057    3091.0824    3091.0824 
Loop time of 13.9079 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.212 ns/day, 3.863 hours/ns, 71.901 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.491     | 13.491     | 13.491     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11355    | 0.11355    | 0.11355    |   0.0 |  0.82
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2833     | 0.2833     | 0.2833     |   0.0 |  2.04
Other   |            | 0.01979    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343670 ave 343670 max 343670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343670
Ave neighs/atom = 85.9175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.927492973315, Press = 19.8851592702887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17532.365   -17532.365   -17683.638   -17683.638    292.64863    292.64863    44463.057    44463.057    3091.0824    3091.0824 
    9000   -17532.113   -17532.113   -17683.481   -17683.481    292.83107    292.83107    44559.045    44559.045   -1555.6775   -1555.6775 
Loop time of 15.1455 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.705 ns/day, 4.207 hours/ns, 66.026 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.585     | 14.585     | 14.585     |   0.0 | 96.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098835   | 0.098835   | 0.098835   |   0.0 |  0.65
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3821     | 0.3821     | 0.3821     |   0.0 |  2.52
Other   |            | 0.07991    |            |       |  0.53

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343674 ave 343674 max 343674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343674
Ave neighs/atom = 85.9185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.074744303151, Press = -0.222825370519088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17532.113   -17532.113   -17683.481   -17683.481    292.83107    292.83107    44559.045    44559.045   -1555.6775   -1555.6775 
   10000    -17532.08    -17532.08   -17684.119   -17684.119    294.12898    294.12898     44501.91     44501.91     965.6842     965.6842 
Loop time of 14.7448 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.860 ns/day, 4.096 hours/ns, 67.821 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.221     | 14.221     | 14.221     |   0.0 | 96.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048685   | 0.048685   | 0.048685   |   0.0 |  0.33
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.43589    | 0.43589    | 0.43589    |   0.0 |  2.96
Other   |            | 0.03962    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343624 ave 343624 max 343624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343624
Ave neighs/atom = 85.906
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.2483443178, Press = 13.2055409287838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -17532.08    -17532.08   -17684.119   -17684.119    294.12898    294.12898     44501.91     44501.91     965.6842     965.6842 
   11000   -17535.832   -17535.832   -17685.024   -17685.024    288.62307    288.62307    44522.875    44522.875   -176.47856   -176.47856 
Loop time of 14.5395 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.942 ns/day, 4.039 hours/ns, 68.778 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.092     | 14.092     | 14.092     |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068269   | 0.068269   | 0.068269   |   0.0 |  0.47
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33916    | 0.33916    | 0.33916    |   0.0 |  2.33
Other   |            | 0.03976    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343652 ave 343652 max 343652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343652
Ave neighs/atom = 85.913
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.464937444885, Press = 3.38202591243244
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17535.832   -17535.832   -17685.024   -17685.024    288.62307    288.62307    44522.875    44522.875   -176.47856   -176.47856 
   12000   -17530.199   -17530.199   -17681.604   -17681.604    292.90403    292.90403    44538.267    44538.267   -45.478932   -45.478932 
Loop time of 14.8903 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.802 ns/day, 4.136 hours/ns, 67.158 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.432     | 14.432     | 14.432     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098305   | 0.098305   | 0.098305   |   0.0 |  0.66
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33996    | 0.33996    | 0.33996    |   0.0 |  2.28
Other   |            | 0.01955    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343652 ave 343652 max 343652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343652
Ave neighs/atom = 85.913
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.321825775353, Press = 6.40814850972629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17530.199   -17530.199   -17681.604   -17681.604    292.90403    292.90403    44538.267    44538.267   -45.478932   -45.478932 
   13000   -17536.485   -17536.485   -17686.862   -17686.862    290.91454    290.91454    44544.912    44544.912   -1498.3338   -1498.3338 
Loop time of 13.843 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.241 ns/day, 3.845 hours/ns, 72.239 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.362     | 13.362     | 13.362     |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078737   | 0.078737   | 0.078737   |   0.0 |  0.57
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.38233    | 0.38233    | 0.38233    |   0.0 |  2.76
Other   |            | 0.02036    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343624 ave 343624 max 343624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343624
Ave neighs/atom = 85.906
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.222837828378, Press = 5.11471104675446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17536.485   -17536.485   -17686.862   -17686.862    290.91454    290.91454    44544.912    44544.912   -1498.3338   -1498.3338 
   14000   -17530.402   -17530.402   -17682.995   -17682.995    295.20113    295.20113    44472.498    44472.498    2769.8104    2769.8104 
Loop time of 14.9663 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.773 ns/day, 4.157 hours/ns, 66.817 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.304     | 14.304     | 14.304     |   0.0 | 95.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10123    | 0.10123    | 0.10123    |   0.0 |  0.68
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52144    | 0.52144    | 0.52144    |   0.0 |  3.48
Other   |            | 0.03961    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343664 ave 343664 max 343664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343664
Ave neighs/atom = 85.916
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.082600789813, Press = 1.48199765634789
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17530.402   -17530.402   -17682.995   -17682.995    295.20113    295.20113    44472.498    44472.498    2769.8104    2769.8104 
   15000   -17536.203   -17536.203   -17685.293   -17685.293    288.42591    288.42591    44575.762    44575.762   -2673.4601   -2673.4601 
Loop time of 15.413 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.606 ns/day, 4.281 hours/ns, 64.881 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.961     | 14.961     | 14.961     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059079   | 0.059079   | 0.059079   |   0.0 |  0.38
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.3528     | 0.3528     | 0.3528     |   0.0 |  2.29
Other   |            | 0.0398     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343632 ave 343632 max 343632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343632
Ave neighs/atom = 85.908
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
44524.034040748

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0